# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl_transf
_database_code_depnum_ccdc_archive 'CCDC 1828543'
loop_
_audit_author_name
_audit_author_address
'Damir Safin'
;University of Tyumen
Russia
;
_audit_update_record             
;
2021-11-13 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H20 Cd N8 O6, C H4 O'
_chemical_formula_sum            'C27 H24 Cd N8 O7'
_chemical_formula_weight         684.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9313(18)
_cell_length_b                   11.627(2)
_cell_length_c                   15.232(3)
_cell_angle_alpha                110.92(3)
_cell_angle_beta                 103.93(3)
_cell_angle_gamma                80.74(3)
_cell_volume                     1429.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    7217
_cell_measurement_theta_min      3.1666
_cell_measurement_theta_max      73.6564

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4609
_exptl_crystal_size_mid          0.1701
_exptl_crystal_size_min          0.0740
_exptl_absorpt_coefficient_mu    6.641
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.51603
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;




_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9776
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.169
_diffrn_reflns_theta_max         73.818
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5605
_reflns_number_gt                5461
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;







_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0704P)²+0.8798P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5605
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0975
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.62940(2) 0.33722(2) 0.68163(2) 0.01598(8) Uani 1 1 d . . . . .
N2 N 0.8446(3) 0.3757(2) 0.63769(17) 0.0185(4) Uani 1 1 d . . . . .
C3 C 0.9686(3) 0.2964(3) 0.6249(2) 0.0219(5) Uani 1 1 d . . . . .
H3 H 0.967269 0.216873 0.628790 0.026 Uiso 1 1 calc R U . . .
C4 C 1.1010(3) 0.3251(3) 0.6060(2) 0.0222(5) Uani 1 1 d . . . . .
H4 H 1.187242 0.265806 0.596278 0.027 Uiso 1 1 calc R U . . .
C5 C 1.1041(3) 0.4413(3) 0.6016(2) 0.0215(5) Uani 1 1 d . . . . .
H5 H 1.193891 0.464226 0.590950 0.026 Uiso 1 1 calc R U . . .
C6 C 0.9738(3) 0.5240(3) 0.6131(2) 0.0201(5) Uani 1 1 d . . . . .
H6 H 0.972523 0.604282 0.609898 0.024 Uiso 1 1 calc R U . . .
C7 C 0.8456(3) 0.4873(2) 0.62920(18) 0.0172(5) Uani 1 1 d . . . . .
C8 C 0.7009(3) 0.5686(2) 0.63446(19) 0.0182(5) Uani 1 1 d . . . . .
H8 H 0.692141 0.645618 0.624367 0.022 Uiso 1 1 calc R U . . .
N9 N 0.5885(3) 0.5332(2) 0.65276(16) 0.0165(4) Uani 1 1 d . . . . .
N10 N 0.4463(3) 0.6008(2) 0.64643(16) 0.0176(4) Uani 1 1 d . . . . .
C11 C 0.4074(3) 0.6693(2) 0.72581(19) 0.0165(5) Uani 1 1 d . . . . .
C12 C 0.2528(3) 0.7388(2) 0.72251(19) 0.0173(5) Uani 1 1 d . . . . .
C13 C 0.1832(3) 0.7770(2) 0.6435(2) 0.0205(5) Uani 1 1 d . . . . .
H13 H 0.234597 0.758295 0.591591 0.025 Uiso 1 1 calc R U . . .
C14 C 0.0384(3) 0.8423(3) 0.6417(2) 0.0251(6) Uani 1 1 d . . . . .
H14 H -0.008392 0.869367 0.588658 0.030 Uiso 1 1 calc R U . . .
C15 C -0.0388(3) 0.8687(3) 0.7167(2) 0.0251(6) Uani 1 1 d . . . . .
H15 H -0.137670 0.913503 0.714993 0.030 Uiso 1 1 calc R U . . .
C16 C 0.0297(3) 0.8289(3) 0.7941(2) 0.0264(6) Uani 1 1 d . . . . .
H16 H -0.023437 0.845210 0.844862 0.032 Uiso 1 1 calc R U . . .
C17 C 0.1756(3) 0.7653(3) 0.7977(2) 0.0230(6) Uani 1 1 d . . . . .
H17 H 0.222759 0.739845 0.851437 0.028 Uiso 1 1 calc R U . . .
N22 N 0.4604(3) 0.2436(2) 0.72404(17) 0.0184(4) Uani 1 1 d . . . . .
C23 C 0.4296(3) 0.1264(3) 0.6769(2) 0.0219(5) Uani 1 1 d . . . . .
H23 H 0.486009 0.077691 0.628769 0.026 Uiso 1 1 calc R U . . .
C24 C 0.3180(3) 0.0728(3) 0.6956(2) 0.0267(6) Uani 1 1 d . . . . .
H24 H 0.297007 -0.010490 0.659775 0.032 Uiso 1 1 calc R U . . .
C25 C 0.2379(3) 0.1419(3) 0.7669(2) 0.0266(6) Uani 1 1 d . . . . .
H25 H 0.161671 0.106648 0.781217 0.032 Uiso 1 1 calc R U . . .
C26 C 0.2703(3) 0.2635(3) 0.8175(2) 0.0257(6) Uani 1 1 d . . . . .
H26 H 0.217526 0.312796 0.867374 0.031 Uiso 1 1 calc R U . . .
C27 C 0.3817(3) 0.3121(3) 0.7936(2) 0.0205(5) Uani 1 1 d . . . . .
C28 C 0.4174(3) 0.4412(3) 0.8431(2) 0.0217(5) Uani 1 1 d . . . . .
H28 H 0.379316 0.489391 0.899463 0.026 Uiso 1 1 calc R U . . .
N29 N 0.5005(3) 0.4875(2) 0.80879(16) 0.0192(5) Uani 1 1 d . . . . .
N30 N 0.5497(3) 0.6042(2) 0.86300(17) 0.0201(5) Uani 1 1 d . . . . .
C31 C 0.5129(3) 0.6874(2) 0.82247(19) 0.0174(5) Uani 1 1 d . . . . .
C32 C 0.5804(3) 0.8081(2) 0.8715(2) 0.0190(5) Uani 1 1 d . . . . .
C33 C 0.6553(4) 0.8404(3) 0.9669(2) 0.0341(7) Uani 1 1 d . . . . .
H33 H 0.655250 0.788490 1.002962 0.041 Uiso 1 1 calc R U . . .
C34 C 0.7303(5) 0.9484(3) 1.0097(2) 0.0404(9) Uani 1 1 d . . . . .
H34 H 0.782500 0.969788 1.074857 0.048 Uiso 1 1 calc R U . . .
C35 C 0.7292(4) 1.0253(3) 0.9577(2) 0.0292(6) Uani 1 1 d . . . . .
H35 H 0.781072 1.098922 0.987047 0.035 Uiso 1 1 calc R U . . .
C36 C 0.6528(4) 0.9945(3) 0.8633(2) 0.0244(6) Uani 1 1 d . . . . .
H36 H 0.651219 1.047478 0.827778 0.029 Uiso 1 1 calc R U . . .
C37 C 0.5782(3) 0.8863(3) 0.8199(2) 0.0214(5) Uani 1 1 d . . . . .
H37 H 0.525429 0.865556 0.754921 0.026 Uiso 1 1 calc R U . . .
N41 N 0.8507(3) 0.2229(2) 0.80706(18) 0.0222(5) Uani 1 1 d . . . . .
O42 O 0.7982(3) 0.3362(2) 0.83406(16) 0.0292(5) Uani 1 1 d . . . . .
O43 O 0.8105(3) 0.16100(19) 0.71977(15) 0.0261(4) Uani 1 1 d . . . . .
O44 O 0.9356(3) 0.1779(2) 0.86474(17) 0.0342(5) Uani 1 1 d . . . . .
N45 N 0.4846(3) 0.2089(2) 0.48652(17) 0.0205(5) Uani 1 1 d . . . . .
O46 O 0.4189(3) 0.30678(19) 0.53632(15) 0.0252(4) Uani 1 1 d . . . . .
O47 O 0.6126(2) 0.1680(2) 0.52594(16) 0.0282(5) Uani 1 1 d . . . . .
O48 O 0.4261(3) 0.1564(2) 0.40204(15) 0.0303(5) Uani 1 1 d . . . . .
O51 O 0.8400(4) 0.4161(4) 1.0408(2) 0.0835(14) Uani 1 1 d . . . . .
H51 H 0.832518 0.382458 0.981308 0.125 Uiso 1 1 calc R U . . .
C52 C 0.9929(6) 0.4038(5) 1.0863(3) 0.0559(11) Uani 1 1 d . . . . .
H52A H 1.055385 0.451035 1.068759 0.084 Uiso 1 1 calc R U . . .
H52B H 1.031440 0.316397 1.066386 0.084 Uiso 1 1 calc R U . . .
H52C H 0.999981 0.435207 1.155911 0.084 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N22 2.320(2) . ?
Cd1 N2 2.335(2) . ?
Cd1 N9 2.427(2) . ?
Cd1 O42 2.448(2) . ?
Cd1 O47 2.472(2) . ?
Cd1 N29 2.478(3) . ?
Cd1 O46 2.492(2) . ?
Cd1 O43 2.546(2) . ?
N2 C3 1.327(4) . ?
N2 C7 1.350(4) . ?
C3 C4 1.397(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.474(4) . ?
C8 N9 1.266(4) . ?
C8 H8 0.9500 . ?
N9 N10 1.384(3) . ?
N10 C11 1.282(4) . ?
C11 C12 1.483(4) . ?
C11 C31 1.509(4) . ?
C12 C17 1.393(4) . ?
C12 C13 1.401(4) . ?
C13 C14 1.390(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
N22 C23 1.332(4) . ?
N22 C27 1.351(4) . ?
C23 C24 1.388(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.468(4) . ?
C28 N29 1.277(4) . ?
C28 H28 0.9500 . ?
N29 N30 1.390(3) . ?
N30 C31 1.285(4) . ?
C31 C32 1.483(4) . ?
C32 C33 1.387(4) . ?
C32 C37 1.393(4) . ?
C33 C34 1.388(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
N41 O44 1.225(3) . ?
N41 O43 1.259(3) . ?
N41 O42 1.278(3) . ?
N45 O48 1.233(3) . ?
N45 O47 1.262(3) . ?
N45 O46 1.264(3) . ?
O51 C52 1.385(6) . ?
O51 H51 0.8400 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N22 Cd1 N2 162.70(8) . . ?
N22 Cd1 N9 128.48(8) . . ?
N2 Cd1 N9 68.77(8) . . ?
N22 Cd1 O42 85.06(8) . . ?
N2 Cd1 O42 87.60(8) . . ?
N9 Cd1 O42 115.64(8) . . ?
N22 Cd1 O47 89.65(8) . . ?
N2 Cd1 O47 82.24(8) . . ?
N9 Cd1 O47 108.76(8) . . ?
O42 Cd1 O47 126.76(8) . . ?
N22 Cd1 N29 68.61(8) . . ?
N2 Cd1 N29 124.08(8) . . ?
N9 Cd1 N29 72.87(8) . . ?
O42 Cd1 N29 74.04(8) . . ?
O47 Cd1 N29 149.61(8) . . ?
N22 Cd1 O46 80.87(8) . . ?
N2 Cd1 O46 105.39(8) . . ?
N9 Cd1 O46 75.28(8) . . ?
O42 Cd1 O46 165.80(8) . . ?
O47 Cd1 O46 51.62(7) . . ?
N29 Cd1 O46 102.31(8) . . ?
N22 Cd1 O43 79.90(8) . . ?
N2 Cd1 O43 83.29(8) . . ?
N9 Cd1 O43 150.40(7) . . ?
O42 Cd1 O43 51.29(8) . . ?
O47 Cd1 O43 75.60(7) . . ?
N29 Cd1 O43 118.61(7) . . ?
O46 Cd1 O43 123.43(7) . . ?
C3 N2 C7 118.3(2) . . ?
C3 N2 Cd1 123.70(19) . . ?
C7 N2 Cd1 117.97(18) . . ?
N2 C3 C4 122.7(3) . . ?
N2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 118.8(3) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C7 C6 C5 118.8(3) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
N2 C7 C6 122.5(2) . . ?
N2 C7 C8 116.9(2) . . ?
C6 C7 C8 120.6(2) . . ?
N9 C8 C7 118.4(2) . . ?
N9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C8 N9 N10 119.1(2) . . ?
C8 N9 Cd1 117.32(18) . . ?
N10 N9 Cd1 123.32(16) . . ?
C11 N10 N9 116.6(2) . . ?
N10 C11 C12 118.4(2) . . ?
N10 C11 C31 123.5(2) . . ?
C12 C11 C31 118.0(2) . . ?
C17 C12 C13 119.8(3) . . ?
C17 C12 C11 120.0(2) . . ?
C13 C12 C11 120.2(2) . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 120.1(3) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C23 N22 C27 118.7(2) . . ?
C23 N22 Cd1 121.9(2) . . ?
C27 N22 Cd1 119.22(18) . . ?
N22 C23 C24 122.4(3) . . ?
N22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C25 C24 C23 119.2(3) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 119.0(3) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C25 C26 C27 118.7(3) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
N22 C27 C26 122.0(3) . . ?
N22 C27 C28 117.2(2) . . ?
C26 C27 C28 120.9(3) . . ?
N29 C28 C27 118.6(3) . . ?
N29 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
C28 N29 N30 117.8(2) . . ?
C28 N29 Cd1 115.36(18) . . ?
N30 N29 Cd1 123.63(17) . . ?
C31 N30 N29 116.6(2) . . ?
N30 C31 C32 118.8(2) . . ?
N30 C31 C11 124.1(2) . . ?
C32 C31 C11 117.1(2) . . ?
C33 C32 C37 119.4(3) . . ?
C33 C32 C31 120.5(3) . . ?
C37 C32 C31 119.9(2) . . ?
C32 C33 C34 120.1(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 120.1(3) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C32 120.2(3) . . ?
C36 C37 H37 119.9 . . ?
C32 C37 H37 119.9 . . ?
O44 N41 O43 122.4(3) . . ?
O44 N41 O42 120.5(3) . . ?
O43 N41 O42 117.1(2) . . ?
N41 O42 Cd1 97.79(17) . . ?
N41 O43 Cd1 93.63(16) . . ?
O48 N45 O47 121.4(2) . . ?
O48 N45 O46 121.0(2) . . ?
O47 N45 O46 117.7(2) . . ?
N45 O46 Cd1 94.82(16) . . ?
N45 O47 Cd1 95.84(16) . . ?
C52 O51 H51 109.5 . . ?
O51 C52 H52A 109.5 . . ?
O51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N2 C3 C4 2.0(4) . . . . ?
Cd1 N2 C3 C4 -174.8(2) . . . . ?
N2 C3 C4 C5 0.9(4) . . . . ?
C3 C4 C5 C6 -2.1(4) . . . . ?
C4 C5 C6 C7 0.5(4) . . . . ?
C3 N2 C7 C6 -3.7(4) . . . . ?
Cd1 N2 C7 C6 173.3(2) . . . . ?
C3 N2 C7 C8 174.2(2) . . . . ?
Cd1 N2 C7 C8 -8.8(3) . . . . ?
C5 C6 C7 N2 2.5(4) . . . . ?
C5 C6 C7 C8 -175.3(2) . . . . ?
N2 C7 C8 N9 4.6(4) . . . . ?
C6 C7 C8 N9 -177.5(2) . . . . ?
C7 C8 N9 N10 -172.2(2) . . . . ?
C7 C8 N9 Cd1 1.8(3) . . . . ?
C8 N9 N10 C11 -104.3(3) . . . . ?
Cd1 N9 N10 C11 82.1(3) . . . . ?
N9 N10 C11 C12 -177.1(2) . . . . ?
N9 N10 C11 C31 5.5(4) . . . . ?
N10 C11 C12 C17 149.9(3) . . . . ?
C31 C11 C12 C17 -32.6(3) . . . . ?
N10 C11 C12 C13 -29.5(4) . . . . ?
C31 C11 C12 C13 148.1(2) . . . . ?
C17 C12 C13 C14 0.8(4) . . . . ?
C11 C12 C13 C14 -179.8(2) . . . . ?
C12 C13 C14 C15 -0.9(4) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
C14 C15 C16 C17 1.2(4) . . . . ?
C15 C16 C17 C12 -1.3(4) . . . . ?
C13 C12 C17 C16 0.3(4) . . . . ?
C11 C12 C17 C16 -179.1(2) . . . . ?
C27 N22 C23 C24 1.1(4) . . . . ?
Cd1 N22 C23 C24 -173.8(2) . . . . ?
N22 C23 C24 C25 -1.5(4) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C24 C25 C26 C27 0.7(4) . . . . ?
C23 N22 C27 C26 0.3(4) . . . . ?
Cd1 N22 C27 C26 175.2(2) . . . . ?
C23 N22 C27 C28 -179.2(2) . . . . ?
Cd1 N22 C27 C28 -4.3(3) . . . . ?
C25 C26 C27 N22 -1.1(4) . . . . ?
C25 C26 C27 C28 178.3(3) . . . . ?
N22 C27 C28 N29 10.9(4) . . . . ?
C26 C27 C28 N29 -168.6(3) . . . . ?
C27 C28 N29 N30 -171.9(2) . . . . ?
C27 C28 N29 Cd1 -11.5(3) . . . . ?
C28 N29 N30 C31 -123.3(3) . . . . ?
Cd1 N29 N30 C31 78.0(3) . . . . ?
N29 N30 C31 C32 -171.6(2) . . . . ?
N29 N30 C31 C11 6.8(4) . . . . ?
N10 C11 C31 N30 -71.9(4) . . . . ?
C12 C11 C31 N30 110.7(3) . . . . ?
N10 C11 C31 C32 106.5(3) . . . . ?
C12 C11 C31 C32 -70.9(3) . . . . ?
N30 C31 C32 C33 -13.1(4) . . . . ?
C11 C31 C32 C33 168.4(3) . . . . ?
N30 C31 C32 C37 162.5(3) . . . . ?
C11 C31 C32 C37 -16.1(4) . . . . ?
C37 C32 C33 C34 -1.5(5) . . . . ?
C31 C32 C33 C34 174.1(3) . . . . ?
C32 C33 C34 C35 0.7(6) . . . . ?
C33 C34 C35 C36 0.3(6) . . . . ?
C34 C35 C36 C37 -0.6(5) . . . . ?
C35 C36 C37 C32 -0.2(5) . . . . ?
C33 C32 C37 C36 1.2(4) . . . . ?
C31 C32 C37 C36 -174.4(3) . . . . ?
O44 N41 O42 Cd1 -175.1(2) . . . . ?
O43 N41 O42 Cd1 4.6(3) . . . . ?
O44 N41 O43 Cd1 175.3(2) . . . . ?
O42 N41 O43 Cd1 -4.4(2) . . . . ?
O48 N45 O46 Cd1 -177.2(2) . . . . ?
O47 N45 O46 Cd1 2.0(2) . . . . ?
O48 N45 O47 Cd1 177.2(2) . . . . ?
O46 N45 O47 Cd1 -2.0(2) . . . . ?

_refine_diff_density_max         1.634
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.112



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1828544'
loop_
_audit_author_name
_audit_author_address
'Damir Safin'
;University of Tyumen
Russia
;
_audit_update_record             
;
2021-11-13 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H20 Cd N8 O4.33, 2(C H4 O)'
_chemical_formula_sum            'C28 H28 Cd N8 O6.33'
_chemical_formula_weight         690.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.9420(10)
_cell_length_b                   25.226(3)
_cell_length_c                   13.604(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.54(4)
_cell_angle_gamma                90
_cell_volume                     2956.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22821
_cell_measurement_theta_min      1.0
_cell_measurement_theta_max      30.03

_exptl_crystal_description       'flattened needle'
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_F_000             1403
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .12
_exptl_absorpt_coefficient_mu    0.796
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  .67
_exptl_absorpt_correction_T_max  .87
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker AXS SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16720
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.614
_diffrn_reflns_theta_max         30.035
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8642
_reflns_number_gt                7685
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_atom_sites_solution_primary     'dual space'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0095P)²+3.8606P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8642
_refine_ls_number_parameters     455
_refine_ls_number_restraints     368
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0700
_refine_ls_wR_factor_gt          0.0671
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.12532(2) 0.38836(2) 0.23220(2) 0.01774(4) Uani 1 1 d . U . . .
N2 N -0.35678(18) 0.34683(6) 0.24522(13) 0.0190(3) Uani 1 1 d . U . . .
C3 C -0.4980(2) 0.36242(8) 0.19187(16) 0.0230(4) Uani 1 1 d . U . . .
H3 H -0.506545 0.392595 0.148938 0.028 Uiso 1 1 calc R U . . .
C4 C -0.6332(2) 0.33632(9) 0.19651(17) 0.0263(4) Uani 1 1 d . U . . .
H4 H -0.731953 0.349205 0.159305 0.032 Uiso 1 1 calc R U . . .
C5 C -0.6212(2) 0.29157(9) 0.25586(17) 0.0266(4) Uani 1 1 d . U . . .
H5 H -0.711658 0.272873 0.259771 0.032 Uiso 1 1 calc R U . . .
C6 C -0.4748(2) 0.27406(8) 0.31011(15) 0.0225(4) Uani 1 1 d . U . . .
H6 H -0.463256 0.242777 0.350322 0.027 Uiso 1 1 calc R U . . .
C7 C -0.3461(2) 0.30331(7) 0.30417(14) 0.0172(3) Uani 1 1 d . U . . .
C8 C -0.1894(2) 0.28753(7) 0.36342(14) 0.0178(3) Uani 1 1 d . U . . .
H8 H -0.173266 0.255154 0.400432 0.021 Uiso 1 1 calc R U . . .
N9 N -0.07547(17) 0.31831(6) 0.36407(12) 0.0175(3) Uani 1 1 d . U . . .
N10 N 0.07348(17) 0.30068(6) 0.41200(12) 0.0175(3) Uani 1 1 d . U . . .
C11 C 0.1532(2) 0.32941(7) 0.48572(13) 0.0149(3) Uani 1 1 d . U . . .
C12 C 0.3172(2) 0.31507(8) 0.53323(14) 0.0175(3) Uani 1 1 d . U . . .
C13 C 0.3742(2) 0.26565(8) 0.51479(15) 0.0222(4) Uani 1 1 d . U . . .
H13 H 0.306368 0.240135 0.474669 0.027 Uiso 1 1 calc R U . . .
C14 C 0.5309(2) 0.25382(10) 0.55541(16) 0.0280(4) Uani 1 1 d . U . . .
H14 H 0.569988 0.220286 0.542411 0.034 Uiso 1 1 calc R U . . .
C15 C 0.6295(2) 0.29070(10) 0.61453(17) 0.0304(5) Uani 1 1 d . U . . .
H15 H 0.736506 0.282602 0.641155 0.036 Uiso 1 1 calc R U . . .
C16 C 0.5734(2) 0.33920(10) 0.63507(18) 0.0327(5) Uani 1 1 d . U . . .
H16 H 0.641385 0.364079 0.676954 0.039 Uiso 1 1 calc R U . . .
C17 C 0.4169(2) 0.35184(9) 0.59444(17) 0.0265(4) Uani 1 1 d . U . . .
H17 H 0.378420 0.385311 0.608387 0.032 Uiso 1 1 calc R U . . .
N22 N 0.07381(18) 0.43609(6) 0.18383(12) 0.0171(3) Uani 1 1 d . U . . .
C23 C 0.0768(2) 0.44253(8) 0.08694(15) 0.0214(4) Uani 1 1 d . U . . .
H23 H -0.004067 0.427232 0.034636 0.026 Uiso 1 1 calc R U . . .
C24 C 0.1930(2) 0.47063(9) 0.05907(16) 0.0270(4) Uani 1 1 d . U . . .
H24 H 0.192099 0.474113 -0.010619 0.032 Uiso 1 1 calc R U . . .
C25 C 0.3100(2) 0.49342(9) 0.13532(17) 0.0281(4) Uani 1 1 d . U . . .
H25 H 0.390314 0.513197 0.118683 0.034 Uiso 1 1 calc R U . . .
C26 C 0.3083(2) 0.48698(8) 0.23610(17) 0.0247(4) Uani 1 1 d . U . . .
H26 H 0.387589 0.502155 0.289648 0.030 Uiso 1 1 calc R U . . .
C27 C 0.1887(2) 0.45794(7) 0.25767(14) 0.0177(3) Uani 1 1 d . U . . .
C28 C 0.1799(2) 0.45104(7) 0.36335(14) 0.0185(3) Uani 1 1 d . U . . .
H28 H 0.252958 0.467925 0.418149 0.022 Uiso 1 1 calc R U . . .
N29 N 0.07259(18) 0.42200(6) 0.38016(12) 0.0175(3) Uani 1 1 d . U . . .
N30 N 0.05450(18) 0.42069(6) 0.47823(12) 0.0174(3) Uani 1 1 d . U . . .
C31 C 0.0862(2) 0.37656(7) 0.52698(13) 0.0152(3) Uani 1 1 d . U . . .
C32 C 0.0594(2) 0.37214(7) 0.62923(13) 0.0152(3) Uani 1 1 d . U . . .
C33 C 0.0293(2) 0.41704(8) 0.68112(14) 0.0205(4) Uani 1 1 d . U . . .
H33 H 0.027849 0.451132 0.651195 0.025 Uiso 1 1 calc R U . . .
C34 C 0.0015(2) 0.41188(8) 0.77621(15) 0.0252(4) Uani 1 1 d . U . . .
H34 H -0.019186 0.442453 0.811173 0.030 Uiso 1 1 calc R U . . .
C35 C 0.0040(2) 0.36202(9) 0.82062(15) 0.0250(4) Uani 1 1 d . U . . .
H35 H -0.015904 0.358623 0.885513 0.030 Uiso 1 1 calc R U . . .
C36 C 0.0354(2) 0.31736(8) 0.77025(15) 0.0218(4) Uani 1 1 d . U . . .
H36 H 0.038179 0.283415 0.800938 0.026 Uiso 1 1 calc R U . . .
C37 C 0.0628(2) 0.32227(7) 0.67477(14) 0.0175(3) Uani 1 1 d . U . . .
H37 H 0.083996 0.291594 0.640281 0.021 Uiso 1 1 calc R U . . .
N41 N -0.3063(5) 0.48560(14) 0.1836(3) 0.0265(5) Uani 0.925(6) 1 d D U P A 1
O42 O -0.2354(14) 0.4679(3) 0.2727(4) 0.0257(4) Uani 0.925(6) 1 d D U P A 1
O43 O -0.2959(5) 0.45553(12) 0.1125(3) 0.0265(6) Uani 0.925(6) 1 d D U P A 1
N41B N -0.289(6) 0.4875(16) 0.189(3) 0.0265(5) Uani 0.075(6) 1 d D U P A 2
O42B O -0.242(18) 0.470(4) 0.266(5) 0.0257(4) Uani 0.075(6) 1 d D U P A 2
O43B O -0.283(8) 0.465(2) 0.122(5) 0.0265(6) Uani 0.075(6) 1 d D U P A 2
O44B O -0.343(3) 0.5269(9) 0.181(2) 0.046(7) Uani 0.075(6) 1 d D U P A 2
N45 N -0.0884(6) 0.3110(2) 0.0736(4) 0.0238(9) Uani 0.746(6) 1 d D U P A 3
O46 O 0.0039(8) 0.3091(3) 0.1610(3) 0.0244(8) Uani 0.746(6) 1 d D U P A 3
O47 O -0.1855(11) 0.3492(4) 0.0637(6) 0.0252(10) Uani 0.746(6) 1 d D U P A 3
N45B N -0.0631(15) 0.3183(5) 0.0946(9) 0.019(3) Uani 0.254(6) 1 d D U P A 4
O46B O 0.007(3) 0.3101(10) 0.1864(7) 0.025(3) Uani 0.254(6) 1 d D U P A 4
O47B O -0.170(3) 0.3527(11) 0.0737(18) 0.033(5) Uani 0.254(6) 1 d D U P A 4
O48B O -0.0283(7) 0.2932(2) 0.0245(4) 0.0270(19) Uani 0.254(6) 1 d D U P A 4
O51 O 0.63049(18) 0.00682(7) 0.92751(12) 0.0304(3) Uani 1 1 d D U . . .
H51 H 0.678602 0.007107 0.882281 0.046 Uiso 1 1 calc R U . . .
C52 C 0.6213(3) 0.05916(10) 0.96352(19) 0.0338(5) Uani 1 1 d D U . . .
H52A H 0.725961 0.074154 0.987012 0.051 Uiso 1 1 calc R U . . .
H52B H 0.573107 0.058451 1.020263 0.051 Uiso 1 1 calc R U . . .
H52C H 0.558555 0.081052 0.908168 0.051 Uiso 1 1 calc R U . . .
O53 O 0.5886(3) 0.14182(12) 0.37911(18) 0.0626(8) Uani 0.906(4) 1 d D U P B 6
H53 H 0.652531 0.143938 0.436828 0.094 Uiso 0.906(4) 1 calc R U P B 6
C54 C 0.4487(4) 0.12140(14) 0.3895(3) 0.0523(9) Uani 0.906(4) 1 d D U P B 6
H54A H 0.402240 0.146552 0.427622 0.078 Uiso 0.906(4) 1 calc R U P B 6
H54B H 0.467962 0.087625 0.426304 0.078 Uiso 0.906(4) 1 calc R U P B 6
H54C H 0.377579 0.115658 0.321727 0.078 Uiso 0.906(4) 1 calc R U P B 6
O53B O 0.516(3) 0.1574(13) 0.4196(18) 0.0626(8) Uani 0.094(4) 1 d D U P B 7
H53B H 0.452129 0.137787 0.378917 0.094 Uiso 0.094(4) 1 calc R U P B 7
C54B C 0.645(3) 0.1665(15) 0.382(3) 0.0523(9) Uani 0.094(4) 1 d D U P B 7
H54D H 0.664544 0.204704 0.380828 0.063 Uiso 0.094(4) 1 calc R U P B 7
H54E H 0.624358 0.152367 0.312332 0.063 Uiso 0.094(4) 1 calc R U P B 7
H54F H 0.736067 0.148813 0.425766 0.063 Uiso 0.094(4) 1 calc R U P B 7


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O47B 2.27(2) . ?
Cd1 O42 2.364(6) . ?
Cd1 N2 2.3683(16) . ?
Cd1 N22 2.3835(16) . ?
Cd1 O42B 2.42(7) . ?
Cd1 O47 2.419(8) . ?
Cd1 N29 2.4484(19) . ?
Cd1 O46B 2.47(2) . ?
Cd1 N9 2.4719(16) . ?
Cd1 O43 2.553(4) . ?
Cd1 O43B 2.62(6) . ?
Cd1 O46 2.621(7) . ?
N2 C3 1.336(2) . ?
N2 C7 1.348(2) . ?
C3 C4 1.393(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.471(3) . ?
C8 N9 1.279(2) . ?
C8 H8 0.9500 . ?
N9 N10 1.390(2) . ?
N10 C11 1.287(2) . ?
C11 C12 1.480(2) . ?
C11 C31 1.506(2) . ?
C12 C13 1.394(3) . ?
C12 C17 1.397(3) . ?
C13 C14 1.394(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.397(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
N22 C23 1.335(2) . ?
N22 C27 1.348(2) . ?
C23 C24 1.392(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.471(3) . ?
C28 N29 1.276(2) . ?
C28 H28 0.9500 . ?
N29 N30 1.387(2) . ?
N30 C31 1.288(2) . ?
C31 C32 1.478(2) . ?
C32 C33 1.398(3) . ?
C32 C37 1.399(2) . ?
C33 C34 1.387(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
N41 O43 1.253(3) . ?
N41 O42 1.288(3) . ?
N41B O43B 1.10(4) . ?
N41B O44B 1.10(3) . ?
N41B O42B 1.10(4) . ?
N45 O46 1.253(4) . ?
N45 O47 1.281(4) . ?
N45B O48B 1.253(7) . ?
N45B O46B 1.256(7) . ?
N45B O47B 1.264(7) . ?
O51 C52 1.418(3) . ?
O51 H51 0.8400 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O53 C54 1.395(4) . ?
O53 H53 0.8400 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O53B C54B 1.404(9) . ?
O53B H53B 0.8400 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O47B Cd1 N2 87.8(9) . . ?
O42 Cd1 N2 86.1(3) . . ?
O47B Cd1 N22 83.8(10) . . ?
O42 Cd1 N22 91.4(3) . . ?
N2 Cd1 N22 167.57(5) . . ?
N2 Cd1 O42B 86(4) . . ?
N22 Cd1 O42B 91(4) . . ?
N2 Cd1 O47 85.0(3) . . ?
N22 Cd1 O47 86.4(3) . . ?
O47B Cd1 N29 145.3(8) . . ?
O42 Cd1 N29 76.6(2) . . ?
N2 Cd1 N29 123.06(6) . . ?
N22 Cd1 N29 67.85(5) . . ?
O42B Cd1 N29 79(3) . . ?
O47 Cd1 N29 148.0(2) . . ?
O47B Cd1 O46B 54.3(3) . . ?
N2 Cd1 O46B 98.8(6) . . ?
N22 Cd1 O46B 83.7(6) . . ?
N29 Cd1 O46B 101.3(4) . . ?
O47B Cd1 N9 110.9(8) . . ?
O42 Cd1 N9 116.30(18) . . ?
N2 Cd1 N9 67.72(6) . . ?
N22 Cd1 N9 123.96(6) . . ?
O42B Cd1 N9 119(2) . . ?
O47 Cd1 N9 110.3(2) . . ?
N29 Cd1 N9 72.61(5) . . ?
O46B Cd1 N9 66.8(4) . . ?
O42 Cd1 O43 50.99(14) . . ?
N2 Cd1 O43 87.52(10) . . ?
N22 Cd1 O43 81.45(10) . . ?
N29 Cd1 O43 118.10(7) . . ?
N9 Cd1 O43 153.91(11) . . ?
N2 Cd1 O43B 91.3(14) . . ?
N22 Cd1 O43B 78.2(14) . . ?
O42B Cd1 O43B 44(2) . . ?
N29 Cd1 O43B 112.1(11) . . ?
N9 Cd1 O43B 155.4(15) . . ?
N2 Cd1 O46 99.83(17) . . ?
N22 Cd1 O46 81.23(17) . . ?
O47 Cd1 O46 49.25(11) . . ?
N29 Cd1 O46 105.97(14) . . ?
N9 Cd1 O46 73.21(13) . . ?
C3 N2 C7 117.98(16) . . ?
C3 N2 Cd1 123.16(13) . . ?
C7 N2 Cd1 118.72(12) . . ?
N2 C3 C4 122.81(19) . . ?
N2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C3 118.86(19) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 119.09(19) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C7 C6 C5 118.54(19) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
N2 C7 C6 122.67(17) . . ?
N2 C7 C8 116.86(16) . . ?
C6 C7 C8 120.48(17) . . ?
N9 C8 C7 118.64(17) . . ?
N9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C8 N9 N10 118.06(16) . . ?
C8 N9 Cd1 116.13(13) . . ?
N10 N9 Cd1 122.22(11) . . ?
C11 N10 N9 116.52(15) . . ?
N10 C11 C12 118.67(16) . . ?
N10 C11 C31 122.84(16) . . ?
C12 C11 C31 118.48(15) . . ?
C13 C12 C17 119.70(18) . . ?
C13 C12 C11 120.45(17) . . ?
C17 C12 C11 119.83(17) . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.33(19) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.2(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 119.7(2) . . ?
C12 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C23 N22 C27 118.22(17) . . ?
C23 N22 Cd1 123.24(13) . . ?
C27 N22 Cd1 118.54(12) . . ?
N22 C23 C24 123.01(19) . . ?
N22 C23 H23 118.5 . . ?
C24 C23 H23 118.5 . . ?
C25 C24 C23 118.47(19) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C26 C25 C24 119.09(19) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C27 118.92(19) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
N22 C27 C26 122.29(18) . . ?
N22 C27 C28 116.76(16) . . ?
C26 C27 C28 120.92(18) . . ?
N29 C28 C27 118.87(17) . . ?
N29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 N29 N30 118.26(16) . . ?
C28 N29 Cd1 117.67(13) . . ?
N30 N29 Cd1 122.53(11) . . ?
C31 N30 N29 116.72(15) . . ?
N30 C31 C32 118.75(16) . . ?
N30 C31 C11 123.06(16) . . ?
C32 C31 C11 118.18(15) . . ?
C33 C32 C37 119.28(17) . . ?
C33 C32 C31 121.05(16) . . ?
C37 C32 C31 119.66(16) . . ?
C34 C33 C32 120.10(18) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.21(19) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 120.09(18) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 119.95(18) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C32 120.36(17) . . ?
C36 C37 H37 119.8 . . ?
C32 C37 H37 119.8 . . ?
O43 N41 O42 113.41(19) . . ?
N41 O42 Cd1 101.9(3) . . ?
N41 O43 Cd1 93.7(2) . . ?
O43B N41B O44B 120.1(8) . . ?
O43B N41B O42B 120.0(8) . . ?
O44B N41B O42B 120.0(8) . . ?
N41B O42B Cd1 104(3) . . ?
N41B O43B Cd1 92(3) . . ?
O46 N45 O47 112.6(4) . . ?
N45 O46 Cd1 94.5(3) . . ?
N45 O47 Cd1 103.6(5) . . ?
O48B N45B O46B 120.9(7) . . ?
O48B N45B O47B 120.2(7) . . ?
O46B N45B O47B 118.8(7) . . ?
N45B O46B Cd1 88.5(9) . . ?
N45B O47B Cd1 97.4(11) . . ?
C52 O51 H51 109.5 . . ?
O51 C52 H52A 109.5 . . ?
O51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 O53 H53 109.5 . . ?
O53 C54 H54A 109.5 . . ?
O53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C54B O53B H53B 109.5 . . ?
O53B C54B H54D 109.5 . . ?
O53B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
O53B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N2 C3 C4 1.4(3) . . . . ?
Cd1 N2 C3 C4 177.03(15) . . . . ?
N2 C3 C4 C5 -2.2(3) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C4 C5 C6 C7 1.6(3) . . . . ?
C3 N2 C7 C6 1.0(3) . . . . ?
Cd1 N2 C7 C6 -174.89(14) . . . . ?
C3 N2 C7 C8 -179.01(17) . . . . ?
Cd1 N2 C7 C8 5.1(2) . . . . ?
C5 C6 C7 N2 -2.4(3) . . . . ?
C5 C6 C7 C8 177.55(18) . . . . ?
N2 C7 C8 N9 6.9(3) . . . . ?
C6 C7 C8 N9 -173.05(18) . . . . ?
C7 C8 N9 N10 -173.87(15) . . . . ?
C7 C8 N9 Cd1 -14.7(2) . . . . ?
C8 N9 N10 C11 -121.38(19) . . . . ?
Cd1 N9 N10 C11 80.83(18) . . . . ?
N9 N10 C11 C12 -174.58(15) . . . . ?
N9 N10 C11 C31 6.4(3) . . . . ?
N10 C11 C12 C13 -14.0(3) . . . . ?
C31 C11 C12 C13 165.06(17) . . . . ?
N10 C11 C12 C17 164.05(18) . . . . ?
C31 C11 C12 C17 -16.9(3) . . . . ?
C17 C12 C13 C14 -1.6(3) . . . . ?
C11 C12 C13 C14 176.42(17) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
C13 C14 C15 C16 0.9(3) . . . . ?
C14 C15 C16 C17 -1.3(3) . . . . ?
C13 C12 C17 C16 1.2(3) . . . . ?
C11 C12 C17 C16 -176.83(19) . . . . ?
C15 C16 C17 C12 0.3(3) . . . . ?
C27 N22 C23 C24 0.1(3) . . . . ?
Cd1 N22 C23 C24 179.71(15) . . . . ?
N22 C23 C24 C25 -0.7(3) . . . . ?
C23 C24 C25 C26 0.7(3) . . . . ?
C24 C25 C26 C27 -0.2(3) . . . . ?
C23 N22 C27 C26 0.5(3) . . . . ?
Cd1 N22 C27 C26 -179.17(14) . . . . ?
C23 N22 C27 C28 178.71(16) . . . . ?
Cd1 N22 C27 C28 -0.9(2) . . . . ?
C25 C26 C27 N22 -0.4(3) . . . . ?
C25 C26 C27 C28 -178.57(18) . . . . ?
N22 C27 C28 N29 5.0(3) . . . . ?
C26 C27 C28 N29 -176.68(18) . . . . ?
C27 C28 N29 N30 -172.70(15) . . . . ?
C27 C28 N29 Cd1 -6.5(2) . . . . ?
C28 N29 N30 C31 -112.67(19) . . . . ?
Cd1 N29 N30 C31 81.81(18) . . . . ?
N29 N30 C31 C32 -176.21(15) . . . . ?
N29 N30 C31 C11 5.3(2) . . . . ?
N10 C11 C31 N30 -72.7(2) . . . . ?
C12 C11 C31 N30 108.3(2) . . . . ?
N10 C11 C31 C32 108.8(2) . . . . ?
C12 C11 C31 C32 -70.2(2) . . . . ?
N30 C31 C32 C33 -12.3(3) . . . . ?
C11 C31 C32 C33 166.29(16) . . . . ?
N30 C31 C32 C37 167.21(17) . . . . ?
C11 C31 C32 C37 -14.2(2) . . . . ?
C37 C32 C33 C34 -0.7(3) . . . . ?
C31 C32 C33 C34 178.79(17) . . . . ?
C32 C33 C34 C35 0.2(3) . . . . ?
C33 C34 C35 C36 0.5(3) . . . . ?
C34 C35 C36 C37 -0.7(3) . . . . ?
C35 C36 C37 C32 0.2(3) . . . . ?
C33 C32 C37 C36 0.5(3) . . . . ?
C31 C32 C37 C36 -178.99(16) . . . . ?
O43 N41 O42 Cd1 1.8(5) . . . . ?
O42 N41 O43 Cd1 -1.7(4) . . . . ?
O43B N41B O42B Cd1 4(6) . . . . ?
O44B N41B O42B Cd1 -176(6) . . . . ?
O44B N41B O43B Cd1 176(5) . . . . ?
O42B N41B O43B Cd1 -4(5) . . . . ?
O47 N45 O46 Cd1 2.9(4) . . . . ?
O46 N45 O47 Cd1 -3.3(5) . . . . ?
O48B N45B O46B Cd1 170.5(11) . . . . ?
O47B N45B O46B Cd1 -9.4(11) . . . . ?
O48B N45B O47B Cd1 -169.6(12) . . . . ?
O46B N45B O47B Cd1 10.3(12) . . . . ?

_refine_diff_density_max         0.633
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.079



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FA08_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1828545'
loop_
_audit_author_name
_audit_author_address
'Damir Safin'
;University of Tyumen
Russia
;
_audit_update_record             
;
2021-11-13 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H24 Cd N8 O5.43'
_chemical_formula_weight         659.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0978(11)
_cell_length_b                   11.7836(14)
_cell_length_c                   15.1083(19)
_cell_angle_alpha                112.627(6)
_cell_angle_beta                 97.244(6)
_cell_angle_gamma                99.811(6)
_cell_volume                     1440.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
__cell_measurement_reflns_used   9207
_cell_measurement_theta_min      2.3240
_cell_measurement_theta_max      23.1023

_exptl_crystal_description       rectangular
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_F_000             667
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.811
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc)'
_exptl_absorpt_special_details   ?



_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker AXS SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55718
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.886
_diffrn_reflns_theta_max         29.800
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8165
_reflns_number_gt                6613
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 V2013.10.0 (Bruker, 2013)'
_computing_cell_refinement       'APEX2 V2013.10.0 (Bruker, 2013)'
_computing_data_reduction        'APEX2 V2013.10.0 (Bruker, 2013)'
_computing_structure_solution    'SHELXT (Shelrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+0.2218P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8165
_refine_ls_number_parameters     446
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0747
_refine_ls_wR_factor_gt          0.0698
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.38571(2) 0.14798(2) 0.83043(2) 0.04522(6) Uani 1 1 d . . . . .
N2 N 0.17081(18) 0.23320(14) 0.86751(12) 0.0443(4) Uani 1 1 d . . . . .
C3 C 0.0421(2) 0.1667(2) 0.87487(17) 0.0544(5) Uani 1 1 d . . . . .
H3 H 0.038182 0.084742 0.869083 0.065 Uiso 1 1 calc R U . . .
C4 C -0.0856(2) 0.2144(2) 0.89069(17) 0.0568(5) Uani 1 1 d . . . . .
H4 H -0.172579 0.165796 0.896614 0.068 Uiso 1 1 calc R U . . .
C5 C -0.0820(2) 0.3344(2) 0.89752(16) 0.0550(5) Uani 1 1 d . . . . .
H5 H -0.167671 0.367412 0.905838 0.066 Uiso 1 1 calc R U . . .
C6 C 0.0508(2) 0.4050(2) 0.89183(15) 0.0501(5) Uani 1 1 d . . . . .
H6 H 0.056449 0.486883 0.896914 0.060 Uiso 1 1 calc R U . . .
C7 C 0.1752(2) 0.35254(17) 0.87848(13) 0.0403(4) Uani 1 1 d . . . . .
C8 C 0.3213(2) 0.42646(17) 0.87691(14) 0.0432(4) Uani 1 1 d . . . . .
H8 H 0.334058 0.511703 0.889728 0.052 Uiso 1 1 calc R U . . .
N9 N 0.42939(17) 0.37289(14) 0.85798(11) 0.0405(3) Uani 1 1 d . . . . .
N10 N 0.57028(17) 0.44579(14) 0.86316(11) 0.0411(3) Uani 1 1 d . . . . .
C11 C 0.6015(2) 0.43766(16) 0.78112(13) 0.0374(4) Uani 1 1 d . . . . .
C12 C 0.7523(2) 0.50933(17) 0.78093(14) 0.0391(4) Uani 1 1 d . . . . .
C13 C 0.8233(2) 0.62560(18) 0.85804(15) 0.0470(4) Uani 1 1 d . . . . .
H13 H 0.777009 0.658862 0.910686 0.056 Uiso 1 1 calc R U . . .
C14 C 0.9632(3) 0.6917(2) 0.85620(18) 0.0588(6) Uani 1 1 d . . . . .
H14 H 1.009843 0.770139 0.907302 0.071 Uiso 1 1 calc R U . . .
C15 C 1.0342(3) 0.6423(2) 0.7792(2) 0.0637(6) Uani 1 1 d . . . . .
H15 H 1.128280 0.687169 0.778427 0.076 Uiso 1 1 calc R U . . .
C16 C 0.9652(3) 0.5265(3) 0.70377(18) 0.0627(6) Uani 1 1 d . . . . .
H16 H 1.013632 0.492465 0.652373 0.075 Uiso 1 1 calc R U . . .
C17 C 0.8240(2) 0.4599(2) 0.70359(16) 0.0520(5) Uani 1 1 d . . . . .
H17 H 0.777245 0.382124 0.651724 0.062 Uiso 1 1 calc R U . . .
N22 N 0.55556(18) 0.01734(14) 0.77721(12) 0.0441(4) Uani 1 1 d . . . . .
C23 C 0.5938(3) -0.05419(19) 0.82230(18) 0.0561(5) Uani 1 1 d . . . . .
H23 H 0.547782 -0.055515 0.873605 0.067 Uiso 1 1 calc R U . . .
C24 C 0.6984(3) -0.1262(2) 0.7961(2) 0.0689(7) Uani 1 1 d . . . . .
H24 H 0.722900 -0.174320 0.829644 0.083 Uiso 1 1 calc R U . . .
C25 C 0.7658(3) -0.1261(2) 0.7204(2) 0.0715(7) Uani 1 1 d . . . . .
H25 H 0.836922 -0.174036 0.701858 0.086 Uiso 1 1 calc R U . . .
C26 C 0.7266(3) -0.0536(2) 0.67165(19) 0.0641(6) Uani 1 1 d . . . . .
H26 H 0.770154 -0.052652 0.619379 0.077 Uiso 1 1 calc R U . . .
C27 C 0.6212(2) 0.01737(17) 0.70245(15) 0.0475(4) Uani 1 1 d . . . . .
C28 C 0.5785(2) 0.09889(19) 0.65525(15) 0.0508(5) Uani 1 1 d . . . . .
H28 H 0.607728 0.092502 0.597042 0.061 Uiso 1 1 calc R U . . .
N29 N 0.50204(19) 0.17732(14) 0.69409(12) 0.0444(4) Uani 1 1 d . . . . .
N30 N 0.4503(2) 0.24280(15) 0.64174(12) 0.0468(4) Uani 1 1 d . . . . .
C31 C 0.4907(2) 0.36395(17) 0.68479(13) 0.0399(4) Uani 1 1 d . . . . .
C32 C 0.4235(2) 0.43778(18) 0.63667(14) 0.0432(4) Uani 1 1 d . . . . .
C33 C 0.3535(4) 0.3811(2) 0.53926(17) 0.0743(8) Uani 1 1 d . . . . .
H33 H 0.353947 0.297546 0.501438 0.089 Uiso 1 1 calc R U . . .
C34 C 0.2818(4) 0.4489(3) 0.4973(2) 0.0952(11) Uani 1 1 d . . . . .
H34 H 0.232691 0.409702 0.431544 0.114 Uiso 1 1 calc R U . . .
C35 C 0.2825(3) 0.5724(3) 0.55130(19) 0.0717(7) Uani 1 1 d . . . . .
H35 H 0.234616 0.617025 0.522385 0.086 Uiso 1 1 calc R U . . .
C36 C 0.3537(3) 0.6297(2) 0.64763(18) 0.0585(5) Uani 1 1 d . . . . .
H36 H 0.354421 0.713733 0.684696 0.070 Uiso 1 1 calc R U . . .
C37 C 0.4253(2) 0.56312(19) 0.69067(16) 0.0492(5) Uani 1 1 d . . . . .
H37 H 0.474812 0.603111 0.756346 0.059 Uiso 1 1 calc R U . . .
N41 N 0.1650(8) -0.0919(6) 0.7082(6) 0.0691(18) Uani 0.738(7) 1 d D U P A 1
O42 O 0.2110(15) -0.0093(8) 0.6783(7) 0.0733(15) Uani 0.738(7) 1 d D U P A 1
O43 O 0.2171(11) -0.0627(9) 0.7959(6) 0.0712(16) Uani 0.738(7) 1 d D U P A 1
N41B N 0.161(2) -0.0772(19) 0.6903(15) 0.065(4) Uani 0.262(7) 1 d D U P A 2
O42B O 0.212(5) 0.013(3) 0.670(2) 0.075(5) Uani 0.262(7) 1 d D U P A 2
O43B O 0.195(3) -0.057(3) 0.7783(16) 0.064(4) Uani 0.262(7) 1 d D U P A 2
O44B O 0.0837(9) -0.1816(7) 0.6385(6) 0.091(4) Uani 0.262(7) 1 d . U P A 2
N45 N 0.5303(8) 0.2229(5) 1.0301(5) 0.0765(17) Uani 0.829(6) 1 d . U P A 3
O46 O 0.5956(7) 0.2612(6) 0.9770(5) 0.0730(13) Uani 0.829(6) 1 d . U P A 3
O47 O 0.4059(6) 0.1440(5) 0.9874(4) 0.0838(14) Uani 0.829(6) 1 d . U P A 3
N45B N 0.553(2) 0.2365(15) 1.0404(18) 0.052(5) Uani 0.171(6) 1 d D U P A 4
O46B O 0.626(3) 0.255(4) 0.980(3) 0.071(7) Uani 0.171(6) 1 d D U P A 4
O47B O 0.415(2) 0.1848(19) 1.0063(19) 0.057(4) Uani 0.171(6) 1 d D U P A 4
O48B O 0.5865(15) 0.2557(12) 1.1028(10) 0.083(5) Uani 0.171(6) 1 d . U P A 4
O51 O 0.1594(4) -0.1332(4) 0.4656(2) 0.1640(14) Uani 1 1 d . . . . .
H51 H 0.167597 -0.099587 0.525194 0.246 Uiso 1 1 calc R U . . .
C52 C 0.0090(6) -0.1763(4) 0.4209(4) 0.1442(17) Uani 1 1 d . . . . .
H52A H -0.044094 -0.111724 0.449094 0.216 Uiso 1 1 calc R U . . .
H52B H -0.033667 -0.250333 0.430052 0.216 Uiso 1 1 calc R U . . .
H52C H -0.001342 -0.197290 0.352048 0.216 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N22 2.3613(16) . ?
Cd1 O47 2.374(6) . ?
Cd1 N2 2.3785(16) . ?
Cd1 O42 2.458(10) . ?
Cd1 N9 2.4709(15) . ?
Cd1 O46 2.474(7) . ?
Cd1 O42B 2.48(3) . ?
Cd1 O47B 2.49(3) . ?
Cd1 O43B 2.50(3) . ?
Cd1 O43 2.508(9) . ?
Cd1 N29 2.5408(16) . ?
N2 C3 1.336(2) . ?
N2 C7 1.344(2) . ?
C3 C4 1.382(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.380(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.468(3) . ?
C8 N9 1.261(2) . ?
C8 H8 0.9300 . ?
N9 N10 1.391(2) . ?
N10 C11 1.278(2) . ?
C11 C12 1.484(2) . ?
C11 C31 1.499(3) . ?
C12 C17 1.389(3) . ?
C12 C13 1.390(3) . ?
C13 C14 1.384(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
N22 C23 1.333(2) . ?
N22 C27 1.343(3) . ?
C23 C24 1.376(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.363(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.387(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.472(3) . ?
C28 N29 1.260(3) . ?
C28 H28 0.9300 . ?
N29 N30 1.394(2) . ?
N30 C31 1.282(2) . ?
C31 C32 1.488(2) . ?
C32 C33 1.371(3) . ?
C32 C37 1.381(3) . ?
C33 C34 1.389(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.365(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.360(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.386(3) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
N41 O43 1.239(5) . ?
N41 O42 1.253(5) . ?
N41B O44B 1.20(2) . ?
N41B O43B 1.243(9) . ?
N41B O42B 1.249(9) . ?
N45 O46 1.229(5) . ?
N45 O47 1.248(5) . ?
N45B O48B 0.88(3) . ?
N45B O47B 1.239(7) . ?
N45B O46B 1.253(7) . ?
O47B O48B 1.81(3) . ?
O51 C52 1.361(5) . ?
O51 H51 0.8200 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N22 Cd1 O47 95.57(15) . . ?
N22 Cd1 N2 166.44(5) . . ?
O47 Cd1 N2 84.50(15) . . ?
N22 Cd1 O42 83.4(3) . . ?
N2 Cd1 O42 85.6(3) . . ?
N22 Cd1 N9 125.26(5) . . ?
O47 Cd1 N9 106.67(13) . . ?
N2 Cd1 N9 67.23(5) . . ?
O42 Cd1 N9 117.66(19) . . ?
N22 Cd1 O46 82.59(17) . . ?
O47 Cd1 O46 50.80(15) . . ?
N2 Cd1 O46 107.49(16) . . ?
N9 Cd1 O46 75.02(18) . . ?
N22 Cd1 O42B 86.7(10) . . ?
N2 Cd1 O42B 83.4(10) . . ?
N9 Cd1 O42B 110.1(5) . . ?
N22 Cd1 O47B 101.9(5) . . ?
N2 Cd1 O47B 80.2(5) . . ?
N9 Cd1 O47B 96.7(5) . . ?
N22 Cd1 O43B 84.0(7) . . ?
N2 Cd1 O43B 82.5(7) . . ?
N9 Cd1 O43B 146.6(6) . . ?
O42B Cd1 O43B 50.2(4) . . ?
N22 Cd1 O43 80.4(2) . . ?
N2 Cd1 O43 86.5(2) . . ?
O42 Cd1 O43 49.97(16) . . ?
N9 Cd1 O43 152.7(2) . . ?
N22 Cd1 N29 67.03(5) . . ?
O47 Cd1 N29 152.07(13) . . ?
N2 Cd1 N29 117.64(5) . . ?
O42 Cd1 N29 75.4(2) . . ?
N9 Cd1 N29 70.74(5) . . ?
O46 Cd1 N29 103.51(14) . . ?
O42B Cd1 N29 70.3(7) . . ?
O47B Cd1 N29 148.9(4) . . ?
O43B Cd1 N29 114.9(5) . . ?
O43 Cd1 N29 119.1(2) . . ?
C3 N2 C7 117.53(16) . . ?
C3 N2 Cd1 123.23(13) . . ?
C7 N2 Cd1 119.20(12) . . ?
N2 C3 C4 122.9(2) . . ?
N2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C5 C4 C3 119.0(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 118.76(19) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C7 119.10(19) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
N2 C7 C6 122.57(18) . . ?
N2 C7 C8 116.45(16) . . ?
C6 C7 C8 120.98(17) . . ?
N9 C8 C7 119.15(16) . . ?
N9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 N9 N10 118.59(15) . . ?
C8 N9 Cd1 117.67(12) . . ?
N10 N9 Cd1 123.42(11) . . ?
C11 N10 N9 115.82(15) . . ?
N10 C11 C12 118.70(16) . . ?
N10 C11 C31 123.35(16) . . ?
C12 C11 C31 117.89(15) . . ?
C17 C12 C13 119.47(18) . . ?
C17 C12 C11 119.97(17) . . ?
C13 C12 C11 120.56(17) . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 119.6(2) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.6(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 119.9(2) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C23 N22 C27 118.14(18) . . ?
C23 N22 Cd1 121.51(15) . . ?
C27 N22 Cd1 120.30(12) . . ?
N22 C23 C24 122.7(2) . . ?
N22 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C25 C24 C23 119.3(2) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 119.0(2) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C25 C26 C27 118.6(2) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
N22 C27 C26 122.18(19) . . ?
N22 C27 C28 116.80(17) . . ?
C26 C27 C28 121.0(2) . . ?
N29 C28 C27 119.68(19) . . ?
N29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 N29 N30 117.65(17) . . ?
C28 N29 Cd1 115.05(13) . . ?
N30 N29 Cd1 124.11(12) . . ?
C31 N30 N29 116.50(16) . . ?
N30 C31 C32 118.30(17) . . ?
N30 C31 C11 124.57(16) . . ?
C32 C31 C11 117.13(15) . . ?
C33 C32 C37 119.10(19) . . ?
C33 C32 C31 120.53(18) . . ?
C37 C32 C31 120.31(17) . . ?
C32 C33 C34 119.7(2) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 120.9(2) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 119.6(2) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 120.2(2) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C32 C37 C36 120.4(2) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
O43 N41 O42 114.6(5) . . ?
N41 O42 Cd1 98.7(5) . . ?
N41 O43 Cd1 96.6(5) . . ?
O44B N41B O43B 114(2) . . ?
O44B N41B O42B 130(2) . . ?
O43B N41B O42B 115.6(14) . . ?
N41B O42B Cd1 97.0(14) . . ?
N41B O43B Cd1 96.1(14) . . ?
O46 N45 O47 114.4(4) . . ?
N45 O46 Cd1 95.0(4) . . ?
N45 O47 Cd1 99.5(4) . . ?
O48B N45B O47B 117(2) . . ?
O48B N45B O46B 128(3) . . ?
O47B N45B O46B 114.8(11) . . ?
N45B O47B O48B 25.6(12) . . ?
N45B O47B Cd1 103.2(14) . . ?
O48B O47B Cd1 128.8(10) . . ?
N45B O48B O47B 37.5(15) . . ?
C52 O51 H51 109.5 . . ?
O51 C52 H52A 109.5 . . ?
O51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N2 C3 C4 1.6(3) . . . . ?
Cd1 N2 C3 C4 -176.06(17) . . . . ?
N2 C3 C4 C5 1.2(4) . . . . ?
C3 C4 C5 C6 -2.3(3) . . . . ?
C4 C5 C6 C7 0.6(3) . . . . ?
C3 N2 C7 C6 -3.3(3) . . . . ?
Cd1 N2 C7 C6 174.42(15) . . . . ?
C3 N2 C7 C8 175.88(18) . . . . ?
Cd1 N2 C7 C8 -6.4(2) . . . . ?
C5 C6 C7 N2 2.2(3) . . . . ?
C5 C6 C7 C8 -176.92(19) . . . . ?
N2 C7 C8 N9 5.5(3) . . . . ?
C6 C7 C8 N9 -175.26(18) . . . . ?
C7 C8 N9 N10 -175.76(16) . . . . ?
C7 C8 N9 Cd1 -2.0(2) . . . . ?
C8 N9 N10 C11 -101.7(2) . . . . ?
Cd1 N9 N10 C11 84.92(17) . . . . ?
N9 N10 C11 C12 -177.83(14) . . . . ?
N9 N10 C11 C31 5.1(2) . . . . ?
N10 C11 C12 C17 146.58(18) . . . . ?
C31 C11 C12 C17 -36.2(2) . . . . ?
N10 C11 C12 C13 -33.0(2) . . . . ?
C31 C11 C12 C13 144.25(17) . . . . ?
C17 C12 C13 C14 1.1(3) . . . . ?
C11 C12 C13 C14 -179.38(17) . . . . ?
C12 C13 C14 C15 -1.1(3) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C17 1.0(4) . . . . ?
C15 C16 C17 C12 -1.0(3) . . . . ?
C13 C12 C17 C16 0.0(3) . . . . ?
C11 C12 C17 C16 -179.59(18) . . . . ?
C27 N22 C23 C24 0.8(3) . . . . ?
Cd1 N22 C23 C24 -176.56(17) . . . . ?
N22 C23 C24 C25 -0.6(4) . . . . ?
C23 C24 C25 C26 -0.2(4) . . . . ?
C24 C25 C26 C27 0.7(4) . . . . ?
C23 N22 C27 C26 -0.3(3) . . . . ?
Cd1 N22 C27 C26 177.13(16) . . . . ?
C23 N22 C27 C28 -179.06(18) . . . . ?
Cd1 N22 C27 C28 -1.7(2) . . . . ?
C25 C26 C27 N22 -0.5(3) . . . . ?
C25 C26 C27 C28 178.3(2) . . . . ?
N22 C27 C28 N29 10.2(3) . . . . ?
C26 C27 C28 N29 -168.7(2) . . . . ?
C27 C28 N29 N30 -173.30(17) . . . . ?
C27 C28 N29 Cd1 -12.6(2) . . . . ?
C28 N29 N30 C31 -123.1(2) . . . . ?
Cd1 N29 N30 C31 78.1(2) . . . . ?
N29 N30 C31 C32 -172.96(16) . . . . ?
N29 N30 C31 C11 6.9(3) . . . . ?
N10 C11 C31 N30 -72.0(3) . . . . ?
C12 C11 C31 N30 110.9(2) . . . . ?
N10 C11 C31 C32 107.9(2) . . . . ?
C12 C11 C31 C32 -69.2(2) . . . . ?
N30 C31 C32 C33 -16.9(3) . . . . ?
C11 C31 C32 C33 163.3(2) . . . . ?
N30 C31 C32 C37 160.45(19) . . . . ?
C11 C31 C32 C37 -19.4(3) . . . . ?
C37 C32 C33 C34 -1.9(4) . . . . ?
C31 C32 C33 C34 175.4(3) . . . . ?
C32 C33 C34 C35 1.3(5) . . . . ?
C33 C34 C35 C36 -0.3(5) . . . . ?
C34 C35 C36 C37 0.1(4) . . . . ?
C33 C32 C37 C36 1.7(3) . . . . ?
C31 C32 C37 C36 -175.62(19) . . . . ?
C35 C36 C37 C32 -0.8(4) . . . . ?
O43 N41 O42 Cd1 2.1(6) . . . . ?
O42 N41 O43 Cd1 -2.1(6) . . . . ?
O44B N41B O42B Cd1 -169.7(13) . . . . ?
O43B N41B O42B Cd1 10.4(13) . . . . ?
O44B N41B O43B Cd1 169.8(13) . . . . ?
O42B N41B O43B Cd1 -10.3(13) . . . . ?
O47 N45 O46 Cd1 5.2(4) . . . . ?
O46 N45 O47 Cd1 -5.5(5) . . . . ?
O46B N45B O47B O48B 180.0(5) . . . . ?
O48B N45B O47B Cd1 -178.6(14) . . . . ?
O46B N45B O47B Cd1 1.4(14) . . . . ?
O46B N45B O48B O47B -180.0(6) . . . . ?
Cd1 O47B O48B N45B 1.8(17) . . . . ?

_refine_diff_density_max         0.415
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.053



